(2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H88O21 — CID 162970515

About (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162970515) has the molecular formula C52H88O21 and a molecular weight of 1049.25 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162970515
• Molecular Formula: C52H88O21
• Molecular Weight: 1049.25 g/mol
• Exact Mass: 1048.58
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-41(64)38(61)36(59)29(70-47)22-68-44-42(65)43(27(56)21-66-44)72-45-39(62)34(57)26(55)20-67-45)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-46-40(63)37(60)35(58)28(19-53)69-46/h10,24-47,53-65H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47+,49-,50+,51+,52-/m0/s1
• InChIKey: NTAJLZDIWQCQKN-IKZVKLSRSA-N
• XLogP: -0.92
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.25
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162970515) is (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NTAJLZDIWQCQKN-IKZVKLSRSA-N. The full InChI is InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-41(64)38(61)36(59)29(70-47)22-68-44-42(65)43(27(56)21-66-44)72-45-39(62)34(57)26(55)20-67-45)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-46-40(63)37(60)35(58)28(19-53)69-46/h10,24-47,53-65H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47+,49-,50+,51+,52-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1049.25 g/mol, XLogP of -0.92, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).